globus-labs / mof-generation-at-scale / 8622322812
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Files 80
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coverage: 45.732% (+4.4%) from 41.382%
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Raspa gcmc (#119)

* Update config.py

* Update config.py

* Update xyz.py

* Update xyz.py

* Update config.py

* Update environment-cuda117.yml

* Update config.py

* Update config.py

* Update config.py

* Update config.py

* Update config.py

* Update config.py

* Update cp2k-pbe-template.inp

* Update config.py

* Update config.py

* Update config.py

* Update cp2k.py

* Update test_cp2k.py

* Update cp2k-pbe-template.inp

* Update cp2k.py

* Update test_cp2k.py

* Update cp2k.py

* Update cp2k-pbe-template.inp

* Update cp2k.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update cp2k.py

* Update raspa.py

* Create test_raspa.py

* Add files via upload

* Delete tests/simulation/cif_files/znmof74.extxyz

* Create znmof74.extxyz

* Delete tests/simulation/znmof74.extxyz

* Create znmof74.extxyz

* Add files via upload

* Delete tests/simulation/extxyz_files directory

* Update raspa.py

* Update raspa.py

* Update test_raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update test_raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update test_raspa.py

* Update raspa.py

* Update test_raspa.py

* Update znmof74.extxyz

* Update and rename znmof74.extxyz to text-zn.extxyz

* Update test_raspa.py

* Update test_raspa.py

* Delete tests/simulation/cif_files/text-zn.extxyz

* Create test-zn.extxyz

* Update raspa.py

* Update environment-cpu.yml

* Update environment-aurora.yml

* Update test_raspa.py

* Update test_raspa.py

* Update test_raspa.py

* Update test_raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update raspa.py

* Update test_r... (continued)

153 of 163 new or added lines in 2 files covered. (93.87%)

4383 of 9584 relevant lines covered (45.73%)

0.46 hits per line

New Missed Lines in Diff

Lines Coverage ∆ File
4
97.56
 97.56% mofa/simulation/raspa.py
6
90.61
 -1.9% mofa/hpc/config.py
Jobs
ID Job ID Ran Files Coverage
1 8622322812.1 80
45.73
Source Files on build 8622322812